Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF3 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7214;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2144,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070880/Gau-117929.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070880/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.987 0.9618 1.7133 1.7023 1.7093 0.987 0.9615 0.9871 0.9871 1.7051 0.9619 1.7038 0.9621 0.9619 0.9863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 104.6185 105.7608 104.1199 106.2334 105.729 104.6204 105.5528 104.5225 105.1673 106.0292 107.8226 104.903 105.4574 108.1357 104.5976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4717 179.9983 178.8274 180.1194 179.0529 180.6875 179.8747 179.391 179.9905 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -139.4887 108.4862 -30.3233 -142.3484 11.1694 123.2203 121.1383 -126.8108 -29.0036 80.9844 82.7595 -167.2525 -73.5122 40.5341 37.1467 151.193 -100.3692 11.1031 149.0061 -99.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 206.9077474399 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 35 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00034 0.00188 0.00280 0.00525 0.00713 0.01126 0.01428 0.01581 0.02055 0.02178 0.02843 0.03555 0.03800 0.04289 0.04851 0.05180 0.06103 0.06680 0.07131 0.07392 0.07664 0.08613 0.09764 0.10046 0.10312 0.12767 0.13359 0.15705 0.46997 0.47242 0.50038 0.51099 0.52746 0.54576 0.55242 0.55567 0.57345 0.75455 -1.76099482e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86373 1.82386 3.31727 3.31516 3.32459 1.86349 1.82361 1.86368 1.86391 3.31454 1.82375 3.31344 1.82360 1.82390 1.86334 1.83722 1.90002 1.91472 1.92095 1.88691 1.83692 1.89479 1.83761 1.92419 1.90009 1.92903 1.83750 1.92710 1.90524 1.83813 3.10715 3.10328 3.11832 3.12208 3.11990 3.15413 3.19054 3.16801 3.11907 3.16752 -2.35693 1.92112 -0.30661 -2.31175 0.06801 2.14045 2.06315 -2.14759 -0.30633 1.69198 1.74745 -2.53742 -1.63204 0.44848 0.36685 2.44736 -1.84521 0.16004 2.37529 -1.90265 -0.00013 -0.00014 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00009 -0.00020 -0.00001 -0.00003 -0.00002 0.00005 -0.00012 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00007 -0.00002 0.00002 0.00004 -0.00000 -0.00005 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00006 -0.00000 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00011 0.00000 -0.00005 -0.00000 -0.00006 -0.00000 -0.00004 0.00001 -0.00007 -0.00010 0.00001 -0.00001 -0.00005 0.00005 0.00007 0.00007 -0.00021 -0.00001 0.00004 0.00006 -0.00012 -0.00021 -0.00024 -0.00031 -0.00034 -0.00003 -0.00018 -0.00002 -0.00017 -0.00019 -0.00023 -0.00031 -0.00035 0.00051 0.00046 0.00041 0.00036 0.00018 0.00010 0.00026 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00006 -0.00000 0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00011 0.00000 -0.00005 -0.00000 -0.00006 -0.00000 -0.00004 0.00001 -0.00007 -0.00010 0.00001 -0.00001 -0.00005 0.00005 0.00007 0.00007 -0.00021 -0.00001 0.00004 0.00006 -0.00012 -0.00021 -0.00024 -0.00031 -0.00034 -0.00003 -0.00018 -0.00002 -0.00017 -0.00019 -0.00023 -0.00031 -0.00035 0.00051 0.00046 0.00041 0.00036 0.00018 0.00010 0.00026 0.00018 1.86374 1.82387 3.31728 3.31514 3.32461 1.86349 1.82361 1.86367 1.86392 3.31460 1.82375 3.31350 1.82359 1.82390 1.86333 1.83723 1.89999 1.91470 1.92089 1.88681 1.83692 1.89475 1.83761 1.92414 1.90009 1.92899 1.83751 1.92703 1.90514 1.83814 3.10714 3.10323 3.11837 3.12216 3.11997 3.15392 3.19053 3.16805 3.11913 3.16740 -2.35714 1.92087 -0.30692 -2.31209 0.06799 2.14028 2.06313 -2.14776 -0.30652 1.69175 1.74714 -2.53777 -1.63153 0.44894 0.36726 2.44773 -1.84503 0.16014 2.37555 -1.90247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000048 0.000641 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.480938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9862 0.9651 1.7554 1.7543 1.7593 0.9861 0.965 0.9862 0.9863 1.754 0.9651 1.7534 0.965 0.9652 0.986 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.2648 108.8632 109.7051 110.0625 108.1123 105.2477 108.5637 105.2872 110.2482 108.8674 110.5251 105.281 110.4148 109.162 105.3169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 177.8048 178.6665 178.8821 178.7571 180.7185 182.8047 181.5136 178.7096 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 -135.0423 110.0718 -17.5676 -132.4535 3.8968 122.6389 118.2098 -123.0481 -17.5516 96.9434 100.1216 -145.3834 -93.5088 25.696 21.0189 140.2237 -105.7228 9.1693 136.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0100783298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7215;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2143,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; 0.000000 0.987035 0.000000 0.961796 1.542231 0.000000 3.103548 2.190833 3.651191 0.000000 4.267057 3.547067 4.941067 1.709265 0.000000 4.434824 3.790139 5.228618 2.182881 0.961515 0.000000 4.366827 4.145235 4.910747 3.540368 2.692011 3.084079 0.000000 3.614637 3.572321 4.131126 3.517327 3.100054 3.432252 0.987050 0.000000 4.116522 3.560924 4.769847 2.193352 0.987125 1.542102 1.705052 2.187228 0.000000 4.741346 4.476775 5.131843 3.813454 3.084894 3.686237 0.961852 1.541288 2.165765 0.000000 2.688968 1.702286 3.075027 0.986976 2.695974 3.109059 4.254068 4.056204 3.103383 4.464611 0.000000 3.130237 2.196825 3.565093 1.545396 3.100611 3.295293 5.002642 4.828888 3.695611 5.299728 0.962126 0.000000 2.699575 3.116611 3.078546 4.083530 4.275366 4.504729 2.690849 1.703800 3.551182 3.075229 4.265690 4.995510 0.000000 3.085359 3.611625 3.586528 4.616088 4.673290 4.716294 3.090162 2.168328 3.962654 3.656357 4.841956 5.461888 0.961851 0.000000 1.713290 2.197332 2.159722 3.521947 4.068472 4.285305 3.140974 2.218518 3.534921 3.538112 3.534610 4.209584 0.986285 1.541459 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.885,1.2496,.227;1.8457,.2897,.0005;2.3417,1.6558,-.5156;.8281,-1.6455,-.1385;-.7511,-2.1043,.3274;-.742,-2.1625,1.2871;-2.2856,.0372,-.2262;-1.6851,.8153,-.1354;-1.3251,-1.3257,.1305;-2.4643,-.0208,-1.1696;1.7292,-1.3561,-.4184;2.3335,-1.8473,.1467;-.6483,2.1586,.0176;-.8425,2.5352,.8811;.2768,1.8253,.0941; 2.1415432 2.0912764 1.1058989 -19.12177 -19.12156 -19.12125 -19.12124 -19.12115 -1.02657 -1.01589 -1.01577 -0.99797 -0.99773 -0.53389 -0.53245 -0.52974 -0.52944 -0.52807 -0.43134 -0.42847 -0.39555 -0.39309 -0.37499 -0.32575 -0.32435 -0.32236 -0.32103 -0.31811 0.01250 0.05278 0.05350 0.08565 0.09159 0.11329 0.12825 0.13272 0.13504 0.15207 0.15586 0.16775 0.17269 0.18621 0.18887 0.19876 0.21461 0.21888 0.23437 0.24331 0.25655 0.26294 0.29306 0.29932 0.30458 0.32426 0.34384 0.36145 0.38408 0.41248 0.47840 0.49902 0.50592 0.52600 0.54274 0.57545 0.58158 0.62205 0.64392 0.64579 0.89283 0.94312 0.94993 0.95781 0.97274 0.97896 1.01329 1.01977 1.02502 1.03359 1.08775 1.09636 1.09739 1.10539 1.11300 1.18782 1.24005 1.26367 1.27304 1.30142 1.31737 1.32166 1.32745 1.36514 1.37060 1.40310 1.40949 1.43114 1.43881 1.45687 1.57526 1.59250 1.60555 1.63068 1.63897 1.68413 1.74604 1.76465 1.78433 1.82270 2.01405 2.02376 2.03059 2.03404 2.05386 2.28303 2.32658 2.33147 2.37533 2.38567 2.59326 2.60010 2.61446 2.63066 2.65184 2.71056 2.73174 2.77792 2.79725 2.80380 3.06920 3.07867 3.09524 3.10669 3.11453 3.11766 3.13475 3.14916 3.16718 3.18549 3.29089 3.30662 3.31359 3.33543 3.35383 3.64252 3.66221 3.71374 3.73320 3.75273 3.88943 3.90692 3.91052 3.92504 3.93700 4.98169 4.99155 4.99665 5.00234 5.02051 5.39880 5.40163 5.40851 5.40888 5.41364 5.65999 5.66829 5.66944 5.67626 5.68126 49.86741 49.87075 49.91881 49.92154 49.94568 1-A. 1.5274 0.3274 1.5676 2.2130 -34.3933 -36.0635 -29.1162 -2.5168 0.8343 -4.3789 -1.2023 -2.8725 4.0748 -2.5168 0.8343 -4.3789 27.0385 9.6678 3.8426 14.3990 -2.7410 -12.6316 -12.4347 -1.1560 21.4658 -15.4024 -564.1162 -581.3429 -44.6715 -13.9443 18.4795 -25.9310 0.6307 4.8571 -10.8743 -160.3117 -89.2606 -80.4827 -26.4277 -18.0355 5.4405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; 0.000000 0.986245 0.000000 0.965147 1.550937 0.000000 3.187625 2.273515 3.737745 0.000000 4.410388 3.681519 5.060894 1.759296 0.000000 4.810723 4.118401 5.568421 2.278416 0.965014 0.000000 4.428239 4.234763 5.013427 3.668697 2.739916 3.149055 0.000000 3.688008 3.674917 4.252931 3.666082 3.188844 3.612411 0.986341 0.000000 4.228750 3.673721 4.883698 2.268598 0.986219 1.550634 1.753977 2.269546 0.000000 4.899010 4.700523 5.338994 4.111757 3.200394 3.770020 0.965087 1.551199 2.275852 0.000000 2.740128 1.754306 3.150123 0.986115 2.744197 3.221703 4.387536 4.207400 3.177971 4.795629 0.000000 3.211965 2.279467 3.672984 1.550892 3.171685 3.408838 5.097240 4.941801 3.759055 5.594346 0.965009 0.000000 2.741105 3.191659 3.195813 4.232361 4.410975 4.804470 2.739349 1.753396 3.671827 3.152026 4.408650 5.100598 0.000000 3.154002 3.704772 3.707054 4.799725 4.906487 5.134621 3.202300 2.277399 4.172050 3.751836 4.988741 5.563557 0.965165 0.000000 1.755426 2.274572 2.270585 3.672888 4.223644 4.633359 3.194867 2.276328 3.665566 3.657134 3.674448 4.325697 0.986039 1.551325 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5795,-1.6964,.1122;-1.7806,-.7415,-.0308;-1.9732,-2.1545,-.6405;-1.249,1.4686,-.075;.2788,2.3029,.1799;.3438,2.6023,1.095;2.2775,.4612,-.1672;1.8812,-.4397,-.1018;1.0079,1.6482,.0688;2.6277,.5206,-1.0645;-2.0792,.9713,-.2646;-2.7215,1.2938,.3794;1.1418,-2.0212,.0608;1.386,-2.4219,.9043;.1618,-1.9183,.0954; 2.0267923 2.0201162 1.0369989 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 6.00916668e-01 1.28799462e-01 6.16729077e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000989999 0.002095374 -0.000789090 -0.000429635 -0.001645076 -0.000444025 0.001548164 0.000032185 0.003571143 0.000169217 -0.000320503 -0.001678522 0.000774714 -0.002711201 0.000212669 -0.003592665 0.001183811 -0.001479953 -0.001249782 0.000337250 -0.002027587 0.000321025 0.001074991 0.001286818 0.001234847 0.000972223 -0.000457302 0.003283150 -0.001977142 -0.000701768 0.001672627 -0.000649316 0.001421408 -0.002932290 -0.001057618 0.001026228 0.002280916 -0.000386318 -0.000341115 -0.000832780 0.003626384 -0.001024724 -0.001257509 -0.000575044 0.001425820 0.003626384 0.001623127 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395351445898 -382.395351802632 -0.000000356734 -382.395351804478 -0.000000001847 -382.395351806460 -0.000000001981 -382.395351806600 -0.000000000141 -382.395351806599 0.000000000002 -382.395351807 6 3.810714118304e+02 -1.310237976570e+03 3.439917725097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8724.200S Sat Apr 22 02:21:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753296 0.438962 0.315496 0.451402 -0.759866 0.312608 -0.761254 0.445975 0.447343 0.313653 -0.770925 0.321720 -0.756853 0.315240 0.439796 -0.00000 -19.12283 -19.12268 -19.12261 -19.12256 -19.12246 -1.02301 -1.01387 -1.01375 -0.99846 -0.99832 -0.53381 -0.53109 -0.53058 -0.53000 -0.52872 -0.42925 -0.42628 -0.39418 -0.39092 -0.37169 -0.32637 -0.32435 -0.32312 -0.32235 -0.31932 0.01209 0.05060 0.05118 0.08634 0.09021 0.11029 0.12544 0.13281 0.13533 0.14745 0.15370 0.16694 0.17258 0.18330 0.19340 0.20035 0.21845 0.22017 0.22780 0.23835 0.24639 0.26002 0.28717 0.29175 0.30047 0.30212 0.33348 0.34884 0.36302 0.39820 0.48141 0.49852 0.50315 0.52385 0.53725 0.58602 0.58811 0.59639 0.63650 0.64051 0.89191 0.94768 0.95311 0.96574 0.96624 0.98434 1.01368 1.02000 1.02312 1.02490 1.08417 1.08945 1.09469 1.09648 1.10859 1.20813 1.24383 1.26778 1.27996 1.29480 1.30006 1.30562 1.31659 1.34561 1.35500 1.38221 1.38740 1.40899 1.41517 1.43697 1.55124 1.59339 1.59943 1.62225 1.62481 1.68610 1.74845 1.76113 1.77520 1.80646 2.01644 2.02433 2.02728 2.03132 2.04597 2.26596 2.29950 2.30278 2.34499 2.34749 2.55800 2.56593 2.57178 2.57683 2.58988 2.69447 2.70172 2.73642 2.76148 2.76572 3.07429 3.08327 3.09562 3.10557 3.11103 3.11677 3.13116 3.14848 3.16254 3.17898 3.28881 3.29836 3.31022 3.32542 3.34068 3.64686 3.67398 3.70291 3.72119 3.73815 3.88284 3.89548 3.89941 3.90862 3.91445 4.97677 4.98756 4.98873 4.99216 5.00353 5.37751 5.38850 5.38923 5.40669 5.40871 5.64919 5.65446 5.65644 5.65937 5.67012 49.85898 49.86287 49.90626 49.90718 49.92428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.750302 0.432313 0.318173 0.440538 -0.754732 0.317003 -0.756573 0.437505 0.437003 0.318104 -0.758124 0.320029 -0.753114 0.318114 0.434064 -0.00000 -3.38317575e-01 -1.53716424e-01 6.71836021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8599 -0.3907 1.7076 1.9514 -31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416 0.0871 -2.5248 2.4377 -1.0388 -2.6095 5.4416 -19.3220 -10.9414 2.6124 -6.9284 1.5257 -5.4950 8.8286 2.0121 19.7390 -21.6901 -549.8389 -594.8040 -38.3928 -19.2305 -50.0471 1.0183 31.7811 -5.1049 7.4651 -174.6337 -88.6641 -79.2278 15.0633 29.8545 3.0831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953518 3.275E-9 7.264E-5 4.8528376,-4.2236126,-0.629225,0.8515154,1.38865,-0.7671204 C01 [X(H10O5)] -0.6578255 0.3646094 0.154197 -0.000005296 -0.000064267 0.000018073 0.000088703 0.000067680 0.000075661 -0.000063807 -0.000010082 -0.000131690 -0.000013830 0.000043208 0.000027408 0.000055983 -0.000142029 0.000137509 -0.000021164 0.000024362 -0.000039108 -0.000019654 0.000108841 0.000156977 0.000047450 -0.000108770 -0.000140894 -0.000007754 0.000114648 -0.000132788 -0.000023525 0.000001605 0.000025771 0.000018484 -0.000032528 -0.000042550 -0.000054563 0.000021768 0.000039301 0.000018584 0.000041382 -0.000094115 0.000024655 -0.000116277 0.000052980 -0.000044266 0.000050461 0.000047465 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF3 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; Optimization 5H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9862 0.9651 1.7554 1.7543 1.7593 0.9861 0.965 0.9862 0.9863 1.754 0.9651 1.7534 0.965 0.9652 0.986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.2648 108.8632 109.7051 110.0625 108.1123 105.2477 108.5637 105.2872 110.2482 108.8674 110.5251 105.281 110.4148 109.162 105.3169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8048 178.6665 178.8821 178.7571 180.7185 182.8047 181.5136 178.7096 181.4856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -135.0423 110.0718 -17.5676 -132.4535 3.8968 122.6389 118.2098 -123.0481 -17.5516 96.9434 100.1216 -145.3834 -93.5088 25.696 21.0189 140.2237 -105.7228 9.1693 136.0941 -109.0137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00007 0.00016 0.00150 0.00176 0.00317 0.00364 0.00370 0.00609 0.00733 0.00983 0.01083 0.01300 0.01370 0.01448 0.01469 0.01709 0.01777 0.01837 0.01845 0.01890 0.01970 0.01984 0.02099 0.02262 0.06131 0.06682 0.06724 0.06890 0.07145 0.43708 0.43767 0.45026 0.45645 0.45781 0.52656 0.52663 0.52675 0.52696 0.52716 Angle between NR and scaled steps= 4.08 degrees. Angle between quadratic step and forces= 83.49 degrees. 1 2 3 0.04634497 0.00129025 0.00000044 0.00098873 0.00023467 0.00023467 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86373 1.82386 3.31727 3.31516 3.32459 1.86349 1.82361 1.86368 1.86391 3.31454 1.82375 3.31344 1.82360 1.82390 1.86334 1.83722 1.90002 1.91472 1.92095 1.88691 1.83692 1.89479 1.83761 1.92419 1.90009 1.92903 1.83750 1.92710 1.90524 1.83813 3.10715 3.10328 3.11832 3.12208 3.11990 3.15413 3.19054 3.16801 3.11907 3.16752 -2.35693 1.92112 -0.30661 -2.31175 0.06801 2.14045 2.06315 -2.14759 -0.30633 1.69198 1.74745 -2.53742 -1.63204 0.44848 0.36685 2.44736 -1.84521 0.16004 2.37529 -1.90265 -0.00013 -0.00014 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00009 -0.00020 -0.00001 -0.00003 -0.00002 0.00005 -0.00012 0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00004 -0.00006 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00007 -0.00002 0.00002 0.00004 -0.00000 -0.00005 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00023 -0.00146 -0.00010 0.00162 -0.00013 0.00015 0.00047 -0.00032 -0.00179 0.00000 -0.00201 0.00017 -0.00022 0.00015 -0.00058 0.00052 -0.00473 -0.00058 0.01339 -0.00014 0.00368 -0.00107 -0.01272 0.00005 -0.00087 -0.00034 0.00211 0.00771 0.00015 0.00138 0.00947 0.00176 -0.00354 -0.00182 0.00086 -0.00083 -0.00408 -0.01110 0.00186 0.03460 0.03581 0.02972 0.03093 0.03216 0.03946 0.02872 0.03602 0.08956 0.08132 0.09781 0.08957 -0.08926 -0.08992 -0.07990 -0.08056 -0.07898 -0.07234 -0.06514 -0.05849 -0.00019 -0.00023 -0.00139 -0.00006 0.00158 -0.00016 0.00015 0.00039 -0.00032 -0.00187 0.00000 -0.00201 0.00017 -0.00022 0.00023 -0.00050 0.00033 -0.00470 -0.00041 0.01264 0.00000 0.00302 -0.00083 -0.01258 -0.00036 -0.00067 -0.00028 0.00220 0.00740 0.00018 0.00103 0.00892 0.00116 -0.00437 -0.00210 0.00083 -0.00080 -0.00389 -0.01098 0.00180 0.03457 0.03584 0.02960 0.03087 0.03212 0.03942 0.02869 0.03599 0.08951 0.08122 0.09778 0.08949 -0.08924 -0.08987 -0.08016 -0.08079 -0.07906 -0.07252 -0.06506 -0.05852 1.86354 1.82363 3.31589 3.31509 3.32617 1.86332 1.82376 1.86407 1.86359 3.31266 1.82375 3.31143 1.82377 1.82368 1.86357 1.83672 1.90035 1.91002 1.92054 1.89956 1.83692 1.89781 1.83678 1.91162 1.89973 1.92835 1.83722 1.92930 1.91264 1.83831 3.10817 3.11220 3.11948 3.11771 3.11780 3.15497 3.18974 3.16412 3.10810 3.16932 -2.32236 1.95695 -0.27701 -2.28088 0.10014 2.17987 2.09184 -2.11161 -0.21682 1.77320 1.84523 -2.44793 -1.72127 0.35861 0.28669 2.36658 -1.92427 0.08752 2.31023 -1.96117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000048 0.183365 0.046231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.561491e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7817059596 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095724378 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986245 0.000000 0.965147 1.550937 0.000000 3.187625 2.273515 3.737745 0.000000 4.410388 3.681519 5.060894 1.759296 0.000000 4.810723 4.118401 5.568421 2.278416 0.965014 0.000000 4.428239 4.234763 5.013427 3.668697 2.739916 3.149055 0.000000 3.688008 3.674917 4.252931 3.666082 3.188844 3.612411 0.986341 0.000000 4.228750 3.673721 4.883698 2.268598 0.986219 1.550634 1.753977 2.269546 0.000000 4.899010 4.700523 5.338994 4.111757 3.200394 3.770020 0.965087 1.551199 2.275852 0.000000 2.740128 1.754306 3.150123 0.986115 2.744197 3.221703 4.387536 4.207400 3.177971 4.795629 0.000000 3.211965 2.279467 3.672984 1.550892 3.171685 3.408838 5.097240 4.941801 3.759055 5.594346 0.965009 0.000000 2.741105 3.191659 3.195813 4.232361 4.410975 4.804470 2.739349 1.753396 3.671827 3.152026 4.408650 5.100598 0.000000 3.154002 3.704772 3.707054 4.799725 4.906487 5.134621 3.202300 2.277399 4.172050 3.751836 4.988741 5.563557 0.965165 0.000000 1.755426 2.274572 2.270585 3.672888 4.223644 4.633359 3.194867 2.276328 3.665566 3.657134 3.674448 4.325697 0.986039 1.551325 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5795,-1.6964,.1122;-1.7806,-.7415,-.0308;-1.9732,-2.1545,-.6405;-1.249,1.4686,-.075;.2788,2.3029,.1799;.3438,2.6023,1.095;2.2775,.4612,-.1672;1.8812,-.4397,-.1018;1.0079,1.6482,.0688;2.6277,.5206,-1.0645;-2.0792,.9713,-.2646;-2.7215,1.2938,.3794;1.1418,-2.0212,.0608;1.386,-2.4219,.9043;.1618,-1.9183,.0954; 2.0267923 2.0201162 1.0369989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395351806607 -382.395351807 1 3.810714112487e+02 -1.310237983008e+03 3.439917795295e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.12D+01 1.61D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.04D+00 1.95D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.79D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.01D-05 5.02D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.24D-08 2.66D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.32D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.34D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.437 0.015 55.152 -0.293 0.138 48.219 50.822 -0.072 50.435 -0.370 0.529 46.243 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1796.300S Sat Apr 22 02:29:56 2023 -19.12283 -19.12268 -19.12261 -19.12256 -19.12246 -1.02301 -1.01387 -1.01375 -0.99846 -0.99832 -0.53381 -0.53109 -0.53058 -0.53000 -0.52872 -0.42925 -0.42628 -0.39418 -0.39092 -0.37169 -0.32637 -0.32435 -0.32312 -0.32235 -0.31932 0.01209 0.05060 0.05118 0.08634 0.09021 0.11029 0.12544 0.13281 0.13533 0.14745 0.15370 0.16694 0.17258 0.18330 0.19340 0.20035 0.21845 0.22017 0.22780 0.23835 0.24639 0.26002 0.28717 0.29175 0.30047 0.30212 0.33348 0.34884 0.36302 0.39820 0.48141 0.49852 0.50315 0.52385 0.53725 0.58602 0.58811 0.59639 0.63650 0.64051 0.89191 0.94768 0.95311 0.96574 0.96624 0.98434 1.01368 1.02000 1.02312 1.02490 1.08417 1.08945 1.09469 1.09648 1.10859 1.20813 1.24383 1.26778 1.27996 1.29480 1.30006 1.30562 1.31659 1.34561 1.35500 1.38221 1.38740 1.40899 1.41517 1.43697 1.55124 1.59339 1.59943 1.62225 1.62481 1.68610 1.74845 1.76113 1.77520 1.80646 2.01644 2.02433 2.02728 2.03132 2.04597 2.26596 2.29950 2.30278 2.34499 2.34749 2.55800 2.56593 2.57178 2.57683 2.58988 2.69447 2.70172 2.73642 2.76148 2.76572 3.07429 3.08327 3.09562 3.10557 3.11103 3.11677 3.13116 3.14848 3.16254 3.17898 3.28881 3.29836 3.31022 3.32542 3.34068 3.64686 3.67398 3.70291 3.72119 3.73815 3.88284 3.89548 3.89941 3.90862 3.91445 4.97677 4.98756 4.98873 4.99216 5.00353 5.37751 5.38850 5.38923 5.40669 5.40871 5.64919 5.65446 5.65644 5.65937 5.67012 49.85898 49.86287 49.90626 49.90718 49.92428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.750302 0.432313 0.318173 0.440538 -0.754732 0.317003 -0.756573 0.437505 0.437003 0.318104 -0.758124 0.320029 -0.753114 0.318114 0.434064 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000184 -0.000727 -0.000964 0.002443 -0.000936 0.00000 -3.38317601e-01 -1.53716406e-01 6.71835968e-01 5.54366199e+01 1.45143491e-02 5.51522572e+01 -2.92601850e-01 1.38327092e-01 4.82190506e+01 -19.4832 -12.6431 -0.0014 -0.0012 0.0010 4.3374 23.1890 31.4248 61.3539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8842 25.2789 61.2408 66.0083 175.9631 212.4505 213.6982 221.4700 224.7372 242.4797 264.1437 271.0051 271.3820 275.6985 404.1783 424.2583 455.0122 465.8794 503.6669 681.3100 694.3828 780.2888 808.4855 873.1175 1599.7508 1610.0742 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953518 6.353E-10 7.264E-5 0.1200444 0.1331374 -382.2622144 -382.2612702 -382.3152092 4.8528376,-4.2236125,-0.6292251,0.8515154,1.3886501,-0.7671204 C01[X(H10O5)] -0.6578255 0.3646093 0.1541971 -0.9560682 -0.2131705 0.1384514 -0.2354798 -1.0142525 -0.1263115 0.1368146 -0.0986097 -0.9663208 0.5005342 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7817059596 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095724378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986245 0.000000 0.965147 1.550937 0.000000 3.187625 2.273515 3.737745 0.000000 4.410388 3.681519 5.060894 1.759296 0.000000 4.810723 4.118401 5.568421 2.278416 0.965014 0.000000 4.428239 4.234763 5.013427 3.668697 2.739916 3.149055 0.000000 3.688008 3.674917 4.252931 3.666082 3.188844 3.612411 0.986341 0.000000 4.228750 3.673721 4.883698 2.268598 0.986219 1.550634 1.753977 2.269546 0.000000 4.899010 4.700523 5.338994 4.111757 3.200394 3.770020 0.965087 1.551199 2.275852 0.000000 2.740128 1.754306 3.150123 0.986115 2.744197 3.221703 4.387536 4.207400 3.177971 4.795629 0.000000 3.211965 2.279467 3.672984 1.550892 3.171685 3.408838 5.097240 4.941801 3.759055 5.594346 0.965009 0.000000 2.741105 3.191659 3.195813 4.232361 4.410975 4.804470 2.739349 1.753396 3.671827 3.152026 4.408650 5.100598 0.000000 3.154002 3.704772 3.707054 4.799725 4.906487 5.134621 3.202300 2.277399 4.172050 3.751836 4.988741 5.563557 0.965165 0.000000 1.755426 2.274572 2.270585 3.672888 4.223644 4.633359 3.194867 2.276328 3.665566 3.657134 3.674448 4.325697 0.986039 1.551325 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5795,-1.6964,.1122;-1.7806,-.7415,-.0308;-1.9732,-2.1545,-.6405;-1.249,1.4686,-.075;.2788,2.3029,.1799;.3438,2.6023,1.095;2.2775,.4612,-.1672;1.8812,-.4397,-.1018;1.0079,1.6482,.0688;2.6277,.5206,-1.0645;-2.0792,.9713,-.2646;-2.7215,1.2938,.3794;1.1418,-2.0212,.0608;1.386,-2.4219,.9043;.1618,-1.9183,.0954; 2.0267923 2.0201162 1.0369989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395351806601 -382.395351807 1 3.810714121250e+02 -1.310237983265e+03 3.439917789096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT59.600S Sat Apr 22 02:30:14 2023 -19.12283 -19.12268 -19.12261 -19.12256 -19.12246 -1.02301 -1.01387 -1.01375 -0.99846 -0.99832 -0.53381 -0.53109 -0.53058 -0.53000 -0.52872 -0.42925 -0.42628 -0.39418 -0.39092 -0.37169 -0.32637 -0.32435 -0.32312 -0.32235 -0.31932 0.01209 0.05060 0.05118 0.08634 0.09021 0.11029 0.12544 0.13281 0.13533 0.14745 0.15370 0.16694 0.17258 0.18330 0.19340 0.20035 0.21845 0.22017 0.22780 0.23835 0.24639 0.26002 0.28717 0.29175 0.30047 0.30212 0.33348 0.34884 0.36302 0.39820 0.48141 0.49852 0.50315 0.52385 0.53725 0.58602 0.58811 0.59639 0.63650 0.64051 0.89191 0.94768 0.95311 0.96574 0.96624 0.98434 1.01368 1.02000 1.02312 1.02490 1.08417 1.08945 1.09469 1.09648 1.10859 1.20813 1.24383 1.26778 1.27996 1.29480 1.30006 1.30562 1.31659 1.34561 1.35500 1.38221 1.38740 1.40899 1.41517 1.43697 1.55124 1.59339 1.59943 1.62225 1.62481 1.68610 1.74845 1.76113 1.77520 1.80646 2.01644 2.02433 2.02728 2.03132 2.04597 2.26596 2.29950 2.30278 2.34499 2.34749 2.55800 2.56593 2.57178 2.57683 2.58988 2.69447 2.70172 2.73642 2.76148 2.76572 3.07429 3.08327 3.09562 3.10557 3.11103 3.11677 3.13116 3.14848 3.16254 3.17898 3.28881 3.29836 3.31022 3.32542 3.34068 3.64686 3.67398 3.70291 3.72119 3.73815 3.88284 3.89548 3.89941 3.90862 3.91445 4.97677 4.98756 4.98873 4.99216 5.00353 5.37751 5.38850 5.38923 5.40669 5.40871 5.64919 5.65446 5.65644 5.65937 5.67012 49.85898 49.86287 49.90626 49.90718 49.92428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.750302 0.432313 0.318173 0.440538 -0.754732 0.317003 -0.756572 0.437505 0.437003 0.318104 -0.758124 0.320029 -0.753114 0.318114 0.434064 -0.00000 -0.8599 -0.3907 1.7076 1.9514 -31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416 0.0871 -2.5248 2.4377 -1.0388 -2.6095 5.4416 -19.3220 -10.9414 2.6124 -6.9284 1.5257 -5.4950 8.8286 2.0121 19.7390 -21.6901 -549.8389 -594.8040 -38.3928 -19.2305 -50.0471 1.0183 31.7811 -5.1049 7.4651 -174.6337 -88.6641 -79.2278 15.0633 29.8545 3.0831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953518 RMSD=4.014e-10 Dipole=-0.6578256,0.3646094,0.154197 Quadrupole=4.8528377,-4.2236127,-0.629225,0.8515153,1.38865,-0.7671203 PG=C01 [X(H10O5)] 0 -0.37784282 0.7809437631 2.1579452315 0 -0.6774344331 -0.0923345469 1.8110881972 0 0.1509897732 0.5762892575 2.9389455042 0 -1.0674143435 -1.6030755039 0.1574717671 0 -0.7243816355 -1.5543221304 -1.5673689083 0 -1.5042633554 -1.2569338807 -2.0517203696 0 1.1966240267 0.3596166665 -1.959437602 0 1.2232190236 0.9377052972 -1.1607040949 0 -0.0412517285 -0.8606130058 -1.7246214551 0 2.0679846256 -0.0528447107 -2.0041485825 0 -1.199699524 -1.6243204659 1.1344431124 0 -2.14903964 -1.7435969273 1.2600165032 0 1.2090894692 1.9633822054 0.2613312988 0 0.8042424089 2.8155579228 0.0577676564 0 0.6294920075 1.5569960445 0.9477633867 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7817059596 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095724378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986245 0.000000 0.965147 1.550937 0.000000 3.187625 2.273515 3.737745 0.000000 4.410388 3.681519 5.060894 1.759296 0.000000 4.810723 4.118401 5.568421 2.278416 0.965014 0.000000 4.428239 4.234763 5.013427 3.668697 2.739916 3.149055 0.000000 3.688008 3.674917 4.252931 3.666082 3.188844 3.612411 0.986341 0.000000 4.228750 3.673721 4.883698 2.268598 0.986219 1.550634 1.753977 2.269546 0.000000 4.899010 4.700523 5.338994 4.111757 3.200394 3.770020 0.965087 1.551199 2.275852 0.000000 2.740128 1.754306 3.150123 0.986115 2.744197 3.221703 4.387536 4.207400 3.177971 4.795629 0.000000 3.211965 2.279467 3.672984 1.550892 3.171685 3.408838 5.097240 4.941801 3.759055 5.594346 0.965009 0.000000 2.741105 3.191659 3.195813 4.232361 4.410975 4.804470 2.739349 1.753396 3.671827 3.152026 4.408650 5.100598 0.000000 3.154002 3.704772 3.707054 4.799725 4.906487 5.134621 3.202300 2.277399 4.172050 3.751836 4.988741 5.563557 0.965165 0.000000 1.755426 2.274572 2.270585 3.672888 4.223644 4.633359 3.194867 2.276328 3.665566 3.657134 3.674448 4.325697 0.986039 1.551325 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5795,-1.6964,.1122;-1.7806,-.7415,-.0308;-1.9732,-2.1545,-.6405;-1.249,1.4686,-.075;.2788,2.3029,.1799;.3438,2.6023,1.095;2.2775,.4612,-.1672;1.8812,-.4397,-.1018;1.0079,1.6482,.0688;2.6277,.5206,-1.0645;-2.0792,.9713,-.2646;-2.7215,1.2938,.3794;1.1418,-2.0212,.0608;1.386,-2.4219,.9043;.1618,-1.9183,.0954; 2.0267923 2.0201162 1.0369989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395351806601 -382.395351807 1 3.810714121250e+02 -1.310237983265e+03 3.439917789096e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 8.0167 154.66 0.0234 0.000 25 26 0.67825 25 27 0.11865 -382.100743948 2 Singlet-A 8.0950 153.16 0.0129 0.000 24 26 0.67805 3 Singlet-A 8.1318 152.47 0.0723 0.000 22 28 -0.11237 23 26 0.66712 23 27 -0.10110 4 Singlet-A 8.1598 151.94 0.1460 0.000 22 26 0.66923 23 28 -0.12328 5 Singlet-A 8.2156 150.91 0.1857 0.000 21 26 0.67187 21 27 0.10356 6 Singlet-A 9.1343 135.73 0.0062 0.000 21 27 -0.12655 21 30 -0.10395 23 27 0.10441 25 26 -0.15248 25 27 0.62147 7 Singlet-A 9.1707 135.20 0.0190 0.000 20 26 0.18281 21 27 -0.18125 21 28 0.13584 22 28 0.11996 24 26 -0.12430 24 28 0.14639 25 28 0.55106 8 Singlet-A 9.2070 134.66 0.0081 0.000 20 26 0.16095 21 26 -0.12937 22 27 0.26039 22 28 0.27112 23 28 0.10315 23 29 -0.15658 24 26 -0.10594 24 27 -0.26429 24 28 0.30404 25 28 -0.22721 9 Singlet-A 9.2129 134.58 0.0143 0.000 22 28 0.28191 22 29 -0.11111 23 26 0.17058 23 27 0.46015 24 27 0.31789 10 Singlet-A 9.2195 134.48 0.0300 0.000 20 26 0.13933 21 27 -0.19056 22 26 0.16332 22 27 0.22268 22 28 -0.11246 23 28 0.45172 24 28 -0.30468 11 Singlet-A 9.3310 132.87 0.0357 0.000 20 26 0.14881 21 28 0.19398 22 27 0.10942 23 27 -0.31500 24 27 0.49204 25 28 -0.21592 12 Singlet-A 9.3644 132.40 0.0136 0.000 20 26 -0.16430 21 27 -0.29994 22 27 -0.28345 22 28 0.39642 23 27 -0.25295 24 28 -0.19332 13 Singlet-A 9.3691 132.33 0.0319 0.000 20 26 -0.10186 21 27 -0.19540 21 28 -0.19589 22 27 -0.25550 22 28 -0.23171 23 28 0.27557 24 28 0.42400 14 Singlet-A 9.3811 132.16 0.0034 0.000 21 27 0.46583 22 28 0.19382 23 27 -0.19044 23 28 0.34270 25 27 0.17089 25 28 0.14840 15 Singlet-A 9.4071 131.80 0.0036 0.000 20 26 0.16621 21 28 0.49169 22 27 -0.36277 23 28 0.14758 24 27 -0.15560 25 28 -0.10728 16 Singlet-A 9.5415 129.94 0.0066 0.000 20 26 0.55052 21 28 -0.32150 22 27 -0.20978 17 Singlet-A 9.9431 124.69 0.0742 0.000 19 26 0.64060 20 28 -0.21897 18 Singlet-A 10.0078 123.89 0.0544 0.000 18 26 0.55050 20 27 0.23510 21 29 0.10563 22 29 -0.12352 25 29 0.17851 25 30 0.19378 19 Singlet-A 10.0712 123.11 0.0134 0.000 18 26 0.17160 19 26 0.12440 22 27 0.10257 22 29 0.12036 23 28 0.10924 23 29 0.39986 24 29 0.16624 25 29 -0.37984 25 30 -0.15795 20 Singlet-A 10.0987 122.77 0.0027 0.000 18 26 -0.12030 21 29 0.13079 22 28 -0.10496 22 29 -0.35319 23 27 -0.10625 24 29 0.48633 24 30 -0.10753 25 29 0.10269 PT1727.700S Sat Apr 22 02:37:30 2023 -19.12283 -19.12268 -19.12261 -19.12256 -19.12246 -1.02301 -1.01387 -1.01375 -0.99846 -0.99832 -0.53381 -0.53109 -0.53058 -0.53000 -0.52872 -0.42925 -0.42628 -0.39418 -0.39092 -0.37169 -0.32637 -0.32435 -0.32312 -0.32235 -0.31932 0.01209 0.05060 0.05118 0.08634 0.09021 0.11029 0.12544 0.13281 0.13533 0.14745 0.15370 0.16694 0.17258 0.18330 0.19340 0.20035 0.21845 0.22017 0.22780 0.23835 0.24639 0.26002 0.28717 0.29175 0.30047 0.30212 0.33348 0.34884 0.36302 0.39820 0.48141 0.49852 0.50315 0.52385 0.53725 0.58602 0.58811 0.59639 0.63650 0.64051 0.89191 0.94768 0.95311 0.96574 0.96624 0.98434 1.01368 1.02000 1.02312 1.02490 1.08417 1.08945 1.09469 1.09648 1.10859 1.20813 1.24383 1.26778 1.27996 1.29480 1.30006 1.30562 1.31659 1.34561 1.35500 1.38221 1.38740 1.40899 1.41517 1.43697 1.55124 1.59339 1.59943 1.62225 1.62481 1.68610 1.74845 1.76113 1.77520 1.80646 2.01644 2.02433 2.02728 2.03132 2.04597 2.26596 2.29950 2.30278 2.34499 2.34749 2.55800 2.56593 2.57178 2.57683 2.58988 2.69447 2.70172 2.73642 2.76148 2.76572 3.07429 3.08327 3.09562 3.10557 3.11103 3.11677 3.13116 3.14848 3.16254 3.17898 3.28881 3.29836 3.31022 3.32542 3.34068 3.64686 3.67398 3.70291 3.72119 3.73815 3.88284 3.89548 3.89941 3.90862 3.91445 4.97677 4.98756 4.98873 4.99216 5.00353 5.37751 5.38850 5.38923 5.40669 5.40871 5.64919 5.65446 5.65644 5.65937 5.67012 49.85898 49.86287 49.90626 49.90718 49.92428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.750302 0.432313 0.318173 0.440538 -0.754732 0.317003 -0.756572 0.437505 0.437003 0.318104 -0.758124 0.320029 -0.753114 0.318114 0.434064 -0.00000 -0.8599 -0.3907 1.7076 1.9514 -31.5338 -34.1457 -29.1832 -1.0388 -2.6095 5.4416 0.0871 -2.5248 2.4377 -1.0388 -2.6095 5.4416 -19.3220 -10.9414 2.6124 -6.9284 1.5257 -5.4950 8.8286 2.0121 19.7390 -21.6901 -549.8389 -594.8040 -38.3928 -19.2305 -50.0471 1.0183 31.7811 -5.1049 7.4651 -174.6337 -88.6641 -79.2278 15.0633 29.8545 3.0831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953518 RMSD=4.014e-10 PG=C01 [X(H10O5)] 0 -0.37784282 0.7809437631 2.1579452315 0 -0.6774344331 -0.0923345469 1.8110881972 0 0.1509897732 0.5762892575 2.9389455042 0 -1.0674143435 -1.6030755039 0.1574717671 0 -0.7243816355 -1.5543221304 -1.5673689083 0 -1.5042633554 -1.2569338807 -2.0517203696 0 1.1966240267 0.3596166665 -1.959437602 0 1.2232190236 0.9377052972 -1.1607040949 0 -0.0412517285 -0.8606130058 -1.7246214551 0 2.0679846256 -0.0528447107 -2.0041485825 0 -1.199699524 -1.6243204659 1.1344431124 0 -2.14903964 -1.7435969273 1.2600165032 0 1.2090894692 1.9633822054 0.2613312988 0 0.8042424089 2.8155579228 0.0577676564 0 0.6294920075 1.5569960445 0.9477633867 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3778,.7809,2.1579;-.6774,-.0923,1.8111;.151,.5763,2.9389;-1.0674,-1.6031,.1575;-.7244,-1.5543,-1.5674;-1.5043,-1.2569,-2.0517;1.1966,.3596,-1.9594;1.2232,.9377,-1.1607;-.0413,-.8606,-1.7246;2.068,-.0528,-2.0041;-1.1997,-1.6243,1.1344;-2.149,-1.7436,1.26;1.2091,1.9634,.2613;.8042,2.8156,.0578;.6295,1.557,.9478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.7817059596 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095724378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986245 0.000000 0.965147 1.550937 0.000000 3.187625 2.273515 3.737745 0.000000 4.410388 3.681519 5.060894 1.759296 0.000000 4.810723 4.118401 5.568421 2.278416 0.965014 0.000000 4.428239 4.234763 5.013427 3.668697 2.739916 3.149055 0.000000 3.688008 3.674917 4.252931 3.666082 3.188844 3.612411 0.986341 0.000000 4.228750 3.673721 4.883698 2.268598 0.986219 1.550634 1.753977 2.269546 0.000000 4.899010 4.700523 5.338994 4.111757 3.200394 3.770020 0.965087 1.551199 2.275852 0.000000 2.740128 1.754306 3.150123 0.986115 2.744197 3.221703 4.387536 4.207400 3.177971 4.795629 0.000000 3.211965 2.279467 3.672984 1.550892 3.171685 3.408838 5.097240 4.941801 3.759055 5.594346 0.965009 0.000000 2.741105 3.191659 3.195813 4.232361 4.410975 4.804470 2.739349 1.753396 3.671827 3.152026 4.408650 5.100598 0.000000 3.154002 3.704772 3.707054 4.799725 4.906487 5.134621 3.202300 2.277399 4.172050 3.751836 4.988741 5.563557 0.965165 0.000000 1.755426 2.274572 2.270585 3.672888 4.223644 4.633359 3.194867 2.276328 3.665566 3.657134 3.674448 4.325697 0.986039 1.551325 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5795,-1.6964,.1122;-1.7806,-.7415,-.0308;-1.9732,-2.1545,-.6405;-1.249,1.4686,-.075;.2788,2.3029,.1799;.3438,2.6023,1.095;2.2775,.4612,-.1672;1.8812,-.4397,-.1018;1.0079,1.6482,.0688;2.6277,.5206,-1.0645;-2.0792,.9713,-.2646;-2.7215,1.2938,.3794;1.1418,-2.0212,.0608;1.386,-2.4219,.9043;.1618,-1.9183,.0954; 2.0267923 2.0201162 1.0369989 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.89D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399304165638 -382.408806378435 -0.009502212797 -382.408849286955 -0.000042908520 -382.408857838410 -0.000008551455 -382.408862805200 -0.000004966790 -382.408862839954 -0.000000034754 -382.408862840024 -0.000000000070 -382.408862840084 -0.000000000060 -382.408862840085 -0.000000000001 -382.408862840 9 3.810411337653e+02 -1.310305103079e+03 3.440756660502e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT423.300S Sat Apr 22 02:39:32 2023 -19.12262 -19.12246 -19.12240 -19.12235 -19.12225 -1.02206 -1.01288 -1.01277 -0.99740 -0.99726 -0.53272 -0.53003 -0.52949 -0.52891 -0.52765 -0.42936 -0.42638 -0.39441 -0.39114 -0.37209 -0.32664 -0.32466 -0.32347 -0.32254 -0.31966 0.01079 0.04904 0.04974 0.08396 0.08847 0.10926 0.12470 0.13188 0.13406 0.14626 0.15240 0.16566 0.17128 0.18164 0.19102 0.19734 0.21540 0.21791 0.22516 0.23573 0.24483 0.25744 0.28417 0.28963 0.29389 0.29771 0.32481 0.33813 0.35343 0.38283 0.45275 0.48219 0.48603 0.50347 0.51655 0.53979 0.55753 0.56034 0.56802 0.58172 0.59013 0.60823 0.62161 0.64640 0.66185 0.69955 0.70674 0.71842 0.75262 0.78454 0.79544 0.79790 0.80483 0.81605 0.83991 0.84217 0.85203 0.85948 0.86763 0.86972 0.92007 0.93985 0.94193 0.95007 0.96118 0.99332 1.01853 1.02850 1.03138 1.03543 1.05916 1.06935 1.07666 1.09246 1.10629 1.13189 1.14094 1.14262 1.14782 1.16209 1.18158 1.19559 1.20807 1.22890 1.25003 1.27703 1.29152 1.31430 1.31870 1.33580 1.36660 1.39253 1.48875 1.50433 1.52560 1.53411 1.55554 1.56421 1.57144 1.57329 1.59320 1.60653 1.62811 1.64760 1.75365 1.82529 1.84302 1.84899 1.89660 1.91816 2.18947 2.19037 2.22892 2.23594 2.23838 2.66933 2.68476 2.69371 2.74353 2.75697 2.76379 2.79229 2.81438 2.82513 2.87427 3.06502 3.09656 3.11633 3.12891 3.13957 3.15120 3.17289 3.20437 3.25689 3.27444 3.28327 3.30997 3.31938 3.36848 3.38193 3.39817 3.42899 3.43659 3.45707 3.45901 3.49061 3.50315 3.55987 3.57159 3.60014 3.77243 3.77701 3.78622 3.78975 3.85073 3.99722 4.00832 4.01655 4.02707 4.03355 4.11347 4.15995 4.19928 4.23110 4.26849 4.28569 4.29492 4.29944 4.31365 4.35174 4.61647 4.62278 4.63408 4.65487 4.65682 4.82212 4.82533 4.84392 4.84806 4.87196 5.04428 5.06222 5.08421 5.09004 5.10946 5.12637 5.12825 5.13686 5.14585 5.16350 5.26422 5.27636 5.27773 5.27966 5.28789 5.35649 5.36028 5.36791 5.41920 5.42006 5.44290 5.45254 5.45419 5.46443 5.46582 5.57631 5.57765 5.57856 5.57962 5.58523 5.63999 5.66908 5.67251 5.69155 5.69387 5.77255 5.78291 5.78726 5.90554 5.90876 6.90270 6.91513 6.97776 6.98397 6.98866 6.99276 6.99721 7.04524 7.05038 7.09571 14.38377 14.38469 14.38826 14.38909 14.39245 14.39756 14.40266 14.40438 14.40663 14.41005 14.42970 14.43281 14.43964 14.44202 14.45458 14.65643 14.65704 14.65897 14.66805 14.66988 15.05987 15.06130 15.06195 15.06448 15.06544 49.99818 50.00110 50.00517 50.00720 50.01032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.800704 0.501363 0.299188 0.501661 -0.798296 0.296528 -0.803687 0.504014 0.503373 0.298562 -0.798421 0.296492 -0.800021 0.298614 0.501333 -0.00000 -0.8172 -0.3717 1.6168 1.8493 -31.2319 -33.7245 -29.0029 -0.9988 -2.4884 5.2115 0.0878 -2.4048 2.3169 -0.9988 -2.4884 5.2115 -18.6344 -10.5134 2.5058 -6.6997 1.4873 -5.4157 8.5809 1.9308 19.0988 -21.0124 -547.2558 -590.5340 -37.8427 -18.6875 -48.4134 0.9829 30.6782 -4.9300 7.1650 -173.8535 -87.7257 -78.5074 14.5826 28.9796 3.0420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088628 RMSD=1.188e-09 Dipole=-0.6232427,0.3453173,0.1472813 Quadrupole=4.6357819,-4.0382161,-0.5975659,0.8257543,1.3311701,-0.7345027 PG=C01 [X(H10O5)] 0 -0.37784282 0.7809437631 2.1579452315 0 -0.6774344331 -0.0923345469 1.8110881972 0 0.1509897732 0.5762892575 2.9389455042 0 -1.0674143435 -1.6030755039 0.1574717671 0 -0.7243816355 -1.5543221304 -1.5673689083 0 -1.5042633554 -1.2569338807 -2.0517203696 0 1.1966240267 0.3596166665 -1.959437602 0 1.2232190236 0.9377052972 -1.1607040949 0 -0.0412517285 -0.8606130058 -1.7246214551 0 2.0679846256 -0.0528447107 -2.0041485825 0 -1.199699524 -1.6243204659 1.1344431124 0 -2.14903964 -1.7435969273 1.2600165032 0 1.2090894692 1.9633822054 0.2613312988 0 0.8042424089 2.8155579228 0.0577676564 0 0.6294920075 1.5569960445 0.9477633867